GGF_09tripeptide Gly-Gly-Phe, neutral, COOH and NH2 endingsFrom Dataset: Set of 5 small peptides containing aromatic side chain including set P26 Dataset reference: Valdes, H.; Pluháčková, K.; Pitoňák, M.; Řezáč, J. and Hobza, P. Phys. Chem. Chem. Phys., 2008, 10, 2747–2757 Optimization level: MP2/cc-pVTZ (RI (Resolution of Identity approximation)) Tags: 1 h-bond, NH-O Structure:
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O -0.26252 -2.06691 -2.12720 C -0.18692 -1.00268 -2.69327 O 0.37707 -0.84909 -3.91389 H 0.65579 -1.73751 -4.18328 C -0.68068 0.31719 -2.15278 H -1.35338 0.75287 -2.89542 N -1.39220 0.04655 -0.93227 H -1.32637 -0.88165 -0.51921 C -2.02378 1.03109 -0.25609 O -2.13066 2.18432 -0.66804 C -2.58576 0.59299 1.09261 H -3.27622 -0.23828 0.94810 H -3.11585 1.43989 1.51657 N -1.55100 0.16145 2.00790 H -1.08440 0.80457 2.63114 C -1.02370 -1.07672 1.94096 O -1.40281 -1.93943 1.14800 C 0.11871 -1.33686 2.90220 H 1.01807 -1.34665 2.28600 H -0.01771 -2.34672 3.29250 N 0.25309 -0.29315 3.91703 H 1.21115 -0.23910 4.23456 H -0.30977 -0.51493 4.72833 C 0.49237 1.30859 -1.96121 H 1.06205 1.33890 -2.88969 H 0.05145 2.28888 -1.79602 C 1.36789 0.94322 -0.79946 C 2.33009 -0.06726 -0.90133 H 2.46467 -0.58432 -1.84337 C 3.13667 -0.39592 0.18587 H 3.88223 -1.17339 0.08759 C 2.99467 0.28867 1.39280 H 3.63768 0.04883 2.22972 C 2.03391 1.29212 1.50960 H 1.91695 1.82851 2.44136 C 1.22291 1.60906 0.42151 H 0.48031 2.39339 0.50471 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS (cc-pVTZ to cc-pVQZ extrapolation at MP2 level, CCSD(T) correction in 6-31G* basis set) | no | cc-pVTZ to cc-pVQZ extrapolation at MP2 level, CCSD(T) correction in 6-31G* basis set | 0.3 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.17 |
| SCS-MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation, SCS scaling factors: 6/5 and 1/3) | no | cc-pVTZ to cc-pVQZ extrapolation, SCS scaling factors: 6/5 and 1/3 | 0.22 |
| MP3/CBS (cc-pVTZ to cc-pVQZ extrapolation at MP2 level, MP3 correction in 6-31G* basis set) | no | cc-pVTZ to cc-pVQZ extrapolation at MP2 level, MP3 correction in 6-31G* basis set | 0.3 |
| SCC-DFTB-D | no | 0.41 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 3.08 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.69 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1.56 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.21 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 1.11 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0 | |
| DFT BH&H/6-311++G(d,p) | no | 1.38 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.26 |